GENERAL INFO

Title: 000080574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.200818981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2292 -1.6086 -0.0039 2.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8225 -58.2280 -72.9366 0.7905 -0.1292 -0.1194

JOB |

Energies

Energy Value Units
SCF Done: -444.200883953 Eh
Zero-point correction 0.225616 Eh
Thermal correction to Energy 0.237211 Eh
Thermal correction to Enthalpy 0.238155 Eh
Thermal correction to Gibbs Free Energy 0.189761 Eh
Sum of electronic and zero-point Energies -443.975268 Eh
Sum of electronic and thermal Energies -443.963673 Eh
Sum of electronic and thermal Enthalpies -443.962728 Eh
Sum of electronic and thermal Free Energies -444.011123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 1.6820 0.0000 2.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0153 -58.4937 -72.9397 1.4175 0.0130 -0.0002

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